2-Butyl-2,5-dihydro-pyrazolo[4,3-c]quinolin-3-one

ID: ALA3144657

PubChem CID: 44323510

Max Phase: Preclinical

Molecular Formula: C14H15N3O

Molecular Weight: 241.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCn1[nH]c2c(cnc3ccccc32)c1=O

Standard InChI:  InChI=1S/C14H15N3O/c1-2-3-8-17-14(18)11-9-15-12-7-5-4-6-10(12)13(11)16-17/h4-7,9,16H,2-3,8H2,1H3

Standard InChI Key:  MVQSYQAIVUCURA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    7.6232   -4.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9070   -3.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1318   -2.8727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3434   -3.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1228   -2.8769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6232   -4.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1868   -4.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -5.3333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1868   -4.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0553   -4.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6224   -2.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749   -3.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749   -5.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4425   -2.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7590   -3.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629   -4.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5541   -2.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629   -4.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  1  1  0
  5  4  1  0
  6  1  1  0
  7  2  1  0
  8  6  2  0
  9  8  1  0
 10  4  2  0
 11  5  1  0
 12  7  2  0
 13  9  2  0
 14 11  1  0
 15 14  1  0
 16 12  1  0
 17 15  1  0
 18 13  1  0
  5  3  1  0
  9  7  1  0
 18 16  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3144657

   2-butyl-1H-pyrazolo[4,3-c]quinolin-3-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 241.29

Molecular Weight (Monoisotopic): 241.1215

AlogP: 2.68

#Rotatable Bonds: 3

Polar Surface Area: 50.68

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.14

CX LogP: 3.31

CX LogD: 3.29

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.77

Np Likeness Score: -0.83

References

1. Crespo MI, Gràcia J, Puig C, Vega A, Bou J, Beleta J, Doménech T, Ryder H, Segarra V, Palacios JM..  (2000)  Synthesis and biological evaluation of 2,5-dihydropyrazol.,  10  (23): [PMID:11128646] [10.1016/s0960-894x(00)00548-5]

Source

Source(1):

• Scientific Literature